Materials Literature
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Structural and electronic properties of ferroelectric columnar clusters constructed from benzene-1,3,5-tricarboxylic acid, (B3CA)N, were investigated at the Hartree-Fock level. It is shown that B3CA stacks form helix-shaped molecular tubes which are stabilized by intermolecular hydrogen bonds. It is furthermore shown…
The electronic energy band spectra of the alkali metal chalcogenides M 2 A (M: Li, Na, K, Rb; A: O, S, Se, Te) have been evaluated within the projector augmented waves (PAW) approach by means of the ABINIT code. The Kohn-Sham single-particle states have been found in the GGA (the generalized gradient approximation) fr…
The ability to pattern the location of pillars in epitaxial matrix-pillar nanocomposites is a key challenge to develop future technologies using these intriguing materials. One such model system employs a ferrimagnetic CoFe2O4 (CFO) pillar embedded in a ferroelectric BiFeO3 (BFO) matrix, which has been proposed as a p…
The up-shifts of both conduction and valence band edges of the reduced TiO 2 result from the electric dipoles created by the reductant defect such as the bridging oxygen vacancy, bridging hydroxyl group or Ti interstitial atom.
We performed an X-ray diffraction experiment while a palladium bulk absorbed and desorbed hydrogen to investigate the behavior of the crystalline lattice during the phase transition between the α phase and the β phase. Fast growth of the β phase was observed at around x = 0.1 and x = 0.45 of PdHx, and the phase transi…
We identify Cu as a primising substituent in ammonia borane, significantly lowering the kinetic barrier to hydrogen desorption.
We report, for the first time, the luminescence property of the hydroxyl group surface functionalized quantum dots (QDs) and nanoparticles (NPs) of SnO2 using low energy excitations of 2.54 eV (488 nm) and 2.42 eV (514.5 nm). This luminescence is in addition to generally observed luminescence from 'O' defects. The as-…
Growth evolution of InN nanostructures via a chemical vapor deposition technique is reported using In2O3 as a precursor material and NH3 as reactive gas in the temperature range of 550–700 °C. Morphology of the nanostructures solely depends on the growth temperature, evolving from quantum dot sized nanoparticles to na…
Spin-orbit interaction derived spin torques provide a means of reversing the magnetization of perpendicularly magnetized ultrathin films with currents that flow in the plane of the layers. A basic and critical question for applications is the speed and efficiency of switching with nanosecond current pulses. Here, we i…
We investigated theoretically the specific heat of graphene, bilayer graphene and twisted bilayer graphene taking into account the exact phonon dispersion and density of states for each polarization branch. It is shown that contrary to a conventional belief the dispersion of the out-of-plane acoustic phonons - referre…
We report dielectric relaxation spectroscopy experiments on two rod-like liquid crystals of the cyanobiphenyl family (5CB and 6CB) confined in tubular nanochannels with 7 nm radius and 340 micrometer length in a monolithic, mesoporous silica membrane. The measurements were performed on composites for two distinct regi…
The corrosion of materials is an undesirable and costly process affecting many areas of technology and everyday life. As such, considerable effort has gone into understanding and preventing it. Organic molecule based coatings can in certain circumstances act as effective corrosion inhibitors. Although they have been u…
Single-crystal elastic constants of bcc iron and bct Fe–C and Fe–N alloys (martensites) have been evaluated by ab initio calculations based on the density-functional theory. The energy of a strained crystal has been computed using the supercell method at several values of the strain intensity, and the stiffness coeffi…
Computational screening of battery electrolyte components is an extremely challenging task because very complex features like solid-electrolyte-interphase (SEI) formation and graphite exfoliation need to be taken into account at least in the final screening stage. We present estimators for both SEI formation and graph…
Hexagonal boron nitride sheets have been noted especially for their enhanced properties as substrates for sp(2) carbon-based nanodevices. To evaluate whether such enhanced properties would be retained under various realistic conditions, we investigate the structural and electronic properties of semiconducting carbon n…
Polymer thin films doped with azobenzene molecules do have the ability to organize themselves in spontaneous surface relief gratings (SRG) under irradiation using a single polarized beam. To shed some light on this still unexplained phenomenon, we use a new method that permits us to access experimentally the very firs…
Solution-processable, two-dimensional semiconductors are promising optoelectronic materials which could find application in low-cost solar cells. Lead sulfide nanocrystals raised attention since the effective band gap can be adapted over a wide range by electronic confinement and observed multi-exciton generation prom…
Metal sulfate formation is one of the major challenges to the emission aftertreatment catalysts. Unlike the incredibly sulfation prone nature of Pd to form PdSO4, no experimental evidence exists for PtSO4 formation. Given the mystery of nonexistence of PtSO4, we explore PtSO4 using a combined approach of an evolutiona…
The X-ray absorption near edge structure (XANES) spectroscopy technique is used to better understand the charging and decharging processes of the persistent luminescence in the Cr(3+)doped AB2O4 spinels (A = Zn, Mg and B = Ga and Al) with low photon energy excitation by visible light. Cr K edge XANES spectra have been…
Cs2SnI6, a rarely studied perovskite variant material, is recently gaining a lot of interest in the field of photovoltaics owing to its nontoxicity, air-stability and promising photovoltaic properties. In this work, we report intrinsic defects in Cs2SnI6 using first-principles density functional theory calculations. I…